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Geometry for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-) 1A' C1

1910171554
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3 INChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N

LSDA/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1556 0.0069 0.0000   0.3559 -2.1260 0.0000
C2 1.4173 -0.7707 0.0000   -0.9901 1.2738 0.0000
C3 1.4333 0.7741 -0.0000   0.5318 1.5397 -0.0000
N4 0.0154 1.1833 0.0000   1.1652 0.2068 0.0000
O5 -0.0160 -1.1087 -0.0000   -1.0915 -0.1953 -0.0000
C6 -0.6925 0.1097 0.0000   0.2204 -0.6656 0.0000
H7 1.8691 -1.2197 -0.8991   -1.5063 1.6469 -0.8991
H8 1.8690 -1.2196 0.8992   -1.5062 1.6469 0.8992
H9 1.9361 1.1927 -0.8892   0.8635 2.1037 -0.8892
H10 1.9362 1.1928 0.8891   0.8635 2.1038 0.8891
H11 -2.5065 -0.5474 -0.8876   -0.1343 -2.5621 -0.8876
H12 -2.5065 -0.5474 0.8876   -0.1343 -2.5621 0.8876
H13 -2.5922 1.0148 -0.0000   1.4212 -2.3937 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.6565 3.6699 2.4692 2.4129 1.4667 4.3024 4.3024 4.3519 4.3519 1.1037 1.1037 1.0984
C2 3.6565 1.5449 2.4049 1.4726 2.2861 1.1019 1.1019 2.2170 2.2170 4.0291 4.0291 4.3891
C3 3.6699 1.5449 1.4758 2.3760 2.2272 2.2301 2.2301 1.1040 1.1040 4.2492 4.2492 4.0327
N4 2.4692 2.4049 1.4758 2.2922 1.2860 3.1653 3.1652 2.1166 2.1166 3.1848 3.1848 2.6131
O5 2.4129 1.4726 2.3760 2.2922 1.3936 2.0915 2.0915 3.1461 3.1462 2.7028 2.7029 3.3385
C6 1.4667 2.2861 2.2272 1.2860 1.3936 3.0228 3.0228 2.9788 2.9788 2.1237 2.1237 2.1043
H7 4.3024 1.1019 2.2301 3.1653 2.0915 3.0228 1.7983 2.4134 3.0037 4.4270 4.7739 5.0700
H8 4.3024 1.1019 2.2301 3.1652 2.0915 3.0228 1.7983 3.0037 2.4134 4.7739 4.4269 5.0699
H9 4.3519 2.2170 1.1040 2.1166 3.1461 2.9788 2.4134 3.0037 1.7783 4.7713 5.0913 4.6182
H10 4.3519 2.2170 1.1040 2.1166 3.1462 2.9788 3.0037 2.4134 1.7783 5.0914 4.7713 4.6183
H11 1.1037 4.0291 4.2492 3.1848 2.7028 2.1237 4.4270 4.7739 4.7713 5.0914 1.7751 1.7987
H12 1.1037 4.0291 4.2492 3.1848 2.7029 2.1237 4.7739 4.4269 5.0913 4.7713 1.7751 1.7987
H13 1.0984 4.3891 4.0327 2.6131 3.3385 2.1043 5.0700 5.0699 4.6182 4.6183 1.7987 1.7987
Maximum atom distance is 5.0914Å between atoms H10 and H11.
picture of Oxazole, 4,5-dihydro-2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 N4 127.418 C1 C6 O5 115.021
C2 C3 N4 105.504 C2 O5 C6 105.772
C3 C2 O5 103.862 C3 N4 C6 107.300
N4 C6 O5 117.561
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.580 C2 C3 H10 112.580
C3 C2 H7 113.775 C3 C2 H8 113.775
N4 C3 H9 109.418 N4 C3 H10 109.419
O5 C2 H7 107.792 O5 C2 H8 107.792
C6 C1 H11 110.632 C6 C1 H12 110.633
C6 C1 H13 109.407 H7 C2 H8 109.377
H9 C3 H10 107.299 H11 C1 H12 107.057
H11 C1 H13 109.538 H12 C1 H13 109.538

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.